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BDBM50547111

E3L060203
Internal ID: BDB060203
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060203/BDB060203.sdf
Basic Properties
Compound ID
E3L060203
Internal ID
BDB060203
Molecular formula
C18H21NO4S
Molecular weight
347.436000
Exact mass
347.119129
XLogP
3.2002
TPSA
74.6800
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 2
Activity summary
IC50 unknown 450000.00000000 nM
1 activity record(s) imported
InChIKey
CNIISYKYGGSPOY-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccccc2C)c(C)c1
Aliases
BDBM50547111 (preferred) 2-(2-methyl-N-(2,4,6-trimethylphenyl)sulfonylanilino)acetic acid (source_name) BDBM50547111 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50547111 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547111 Open - 10.1021/acs.jmedchem.0c01116 PMID: 32902980
PubChem CID138095174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccccc2C)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060203/BDB060203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060203/BDB060203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060203/BDB060203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060203/BDB060203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060203/BDB060203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547111 IC50 450000 nM Low DOI: 10.1021/acs.jmedchem.0c01116
PMID: 32902980 		1